GENERAL INFO

Title: 000289314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7FN2O5S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1291.24530456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7317 0.7472 -0.5316 6.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3833 -123.0440 -107.6028 0.2249 -1.6829 -0.3552

JOB |

Energies

Energy Value Units
SCF Done: -1291.24530217 Eh
Zero-point correction 0.151938 Eh
Thermal correction to Energy 0.167862 Eh
Thermal correction to Enthalpy 0.168806 Eh
Thermal correction to Gibbs Free Energy 0.106862 Eh
Sum of electronic and zero-point Energies -1291.093364 Eh
Sum of electronic and thermal Energies -1291.077440 Eh
Sum of electronic and thermal Enthalpies -1291.076496 Eh
Sum of electronic and thermal Free Energies -1291.138440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7170 -0.8636 -0.5436 6.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9362 -123.0871 -107.5885 -0.0303 1.5075 0.0587

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